[2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate

C28H30N2O5S — CID 3873515

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
SMILESCC(C)C(NS(=O)(=O)C=Cc1ccccc1)C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N2O5S/c1-21(2)26(30-36(33,34)19-18-22-12-6-3-7-13-22)28(32)35-20-25(31)29-27(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19,21,26-27,30H,20H2,1-2H3,(H,29,31)
InChIKeySYZMOAVHUQPYKW-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.05
Rot. Bonds11

About [2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate

[2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate (PubChem CID 3873515) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
PubChem CID3873515
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
SMILESCC(C)C(NS(=O)(=O)C=Cc1ccccc1)C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N2O5S/c1-21(2)26(30-36(33,34)19-18-22-12-6-3-7-13-22)28(32)35-20-25(31)29-27(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19,21,26-27,30H,20H2,1-2H3,(H,29,31)
InChIKeySYZMOAVHUQPYKW-UHFFFAOYSA-N
XLogP4.05
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3530916
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 18283563
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3292056
[2-(1H-indol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 2570389
methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate
CID 18204954
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 9292365
(2,3-difluorophenyl)methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 42921231
methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
CID 42912941
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849270
[2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324470
[2-(benzhydrylamino)-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834182
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849280

Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate (CID 3873515) is [2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate is CC(C)C(NS(=O)(=O)C=Cc1ccccc1)C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate?
The InChIKey is SYZMOAVHUQPYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-21(2)26(30-36(33,34)19-18-22-12-6-3-7-13-22)28(32)35-20-25(31)29-27(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19,21,26-27,30H,20H2,1-2H3,(H,29,31).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate?
[2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate has a molecular weight of 506.62 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate is sourced from PubChem (CID 3873515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).